CID 21503

5405-58-3

Structural Information

Molecular Formula

C₁₄H₃₀O₂

SMILES

CCCCCCOC(C)OCCCCCC

InChI

InChI=1S/C14H30O2/c1-4-6-8-10-12-15-14(3)16-13-11-9-7-5-2/h14H,4-13H2,1-3H3

InChIKey

VSFOOCQEJQKBSO-UHFFFAOYSA-N

Compound name

1-(1-hexoxyethoxy)hexane

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 119
Patents: 230.22458 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.231856	162.5
[M+Na]+	253.213798	166.1
[M-H]-	229.217304	161.3
[M+NH4]+	248.258403	180.7
[M+K]+	269.187738	165.2
[M+H-H2O]+	213.221840	156.4
[M+HCOO]-	275.222781	183.1
[M+CH3COO]-	289.238431	196.1
[M+Na-2H]-	251.199246	163.9
[M]+	230.22403142	169.1
[M]-	230.22512858	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe